2-amino-5-phenylthiophene-3-carboxylic acid

• ChemBase ID: 30375
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(c(sc(c1)c1ccccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c12-10-8(11(13)14)6-9(15-10)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
• InChIKey: QSMQLBVCCAMZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-phenylthiophene-3-carboxylic acid
• Synonyms: 2-Amino-5-phenyl-3-thiophenecarboxylic acid; 2-Amino-5-phenyl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 14770-84-4
• MDL Number: MFCD03109996
• PubChem SID: 160993682
• PubChem CID: 724916

CALCULATED PROPERTIES

• Acid pKa: 4.174065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6990114
• LogD (pH = 7.4): -0.008662299
• Log P: 3.042272
• Molar Refractivity: 59.2006 cm^3
• Polarizability: 23.399895 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false